2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

C11H12N4O4S — CID 62673900

IUPAC2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESN#Cc1nccnc1N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H12N4O4S/c12-5-9-11(14-3-2-13-9)15(6-10(16)17)8-1-4-20(18,19)7-8/h2-3,8H,1,4,6-7H2,(H,16,17)
InChIKeyRVHXAGGKALAZPO-UHFFFAOYSA-N
MW296.31 g/mol
LogP-0.57
Rot. Bonds4

About 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 62673900) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID62673900
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESN#Cc1nccnc1N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H12N4O4S/c12-5-9-11(14-3-2-13-9)15(6-10(16)17)8-1-4-20(18,19)7-8/h2-3,8H,1,4,6-7H2,(H,16,17)
InChIKeyRVHXAGGKALAZPO-UHFFFAOYSA-N
XLogP-0.57
TPSA124.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

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Related Compounds

2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107056304
2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 63082931
2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid
CID 66332129
2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 64587954
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid
CID 114449314
2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60922427
2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid
CID 60829518
2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid
CID 65059154
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958497
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 62673900) is 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is N#Cc1nccnc1N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is RVHXAGGKALAZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c12-5-9-11(14-3-2-13-9)15(6-10(16)17)8-1-4-20(18,19)7-8/h2-3,8H,1,4,6-7H2,(H,16,17).
What are the key properties of 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 296.31 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 62673900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).